Compound Detail

CHEMBL5272386

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[11CH3]Oc1cn(-c2ccc(C3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5272386
Phase	Preclinical
Structure Type	MOL
InChI Key	PFQQSVKFDVADLG-BJUDXGSMSA-N
Parent Compound	CHEMBL5289746
Active Moiety	CHEMBL5289746

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

4.13

ALogP

HBA

HBD

71.2

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 2 meas. best 8.33

IC50 1 meas. best 9.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409	IC50	9.11	9.11	0.8	1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL6140	Kd	8.33	8.12	4.7	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	0.77	nM	9.11	Inhibition of PDE10A (unknown origin)	34042442
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Kd	=	4.7	nM	8.33	Binding affinity to PDE10A in rat brain nucleus accumbens by saturation binding ...	33581555
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Kd	=	12.2	nM	7.91	Binding affinity to PDE10A in rat brain caudate-putamen by saturation binding as...	33581555

PubMed	DOI	Target Context	# Activities
33581555	10.1016/j.ejmech.2021.113155	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	2
34042442	10.1021/acs.jmedchem.1c00115	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	1
33581555	10.1016/j.ejmech.2021.113155	ADMET	1

Data from ChEMBL 36 via Core Engine